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Molecule
Irisflorentin
CAS: 41743-73-1 · C20H18O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41743-73-1
- Molecular Formula
- C20H18O8
- Molecular Mass
- 386.36 g/mol
Identifiers
CAS Registry Number
41743-73-1
SMILES
COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC
InChI Key
RISXUTCDCPHJFQ-UHFFFAOYSA-N
InChI
InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3
Names and Synonyms
- Irisflorentin Common Name
- 8H-1,3-Dioxolo[4,5-g][1]benzopyran-8-one, 9-methoxy-7-(3,4,5-trimethoxyphenyl)- Synonym
- 9-Methoxy-7-(3,4,5-trimethoxyphenyl)-8H-1,3-dioxolo[4,5-g][1]benzopyran-8-one Synonym
- Irisflorentin Synonym
- Irisflorentine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.36 g/mol | CAS Common Chemistry |
| 386.35600000000017 g/mol | RDKit | |
| 386.356 g/mol | RDKit | |
| 416.271 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=C(OC)C(OC)=C(OC)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H18O8/c1-22-13-5-10(6-14(23-2)18(13)24-3)11-8-26-12-7-15-19(28-9-27-15)20(25-4)16(12)17(11)21/h5-8H,9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RISXUTCDCPHJFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | Irisflorentin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 85.59000000000002 Ų | RDKit |
| 85.59 Ų | RDKit | |
| LogP | 3.2231000000000014 | RDKit |
| 3.2231 | RDKit | |
| Molar Refractivity | 100.25100000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 386.10016753599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 386.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H18O8.
